N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

C21H23N3O3S — CID 55943557

IUPACN-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCOc1cccc2sc(NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)C(C)C)nc12
InChIInChI=1S/C21H23N3O3S/c1-12(2)17(22-19(25)14-10-8-13(3)9-11-14)20(26)24-21-23-18-15(27-4)6-5-7-16(18)28-21/h5-12,17H,1-4H3,(H,22,25)(H,23,24,26)/t17-/m0/s1
InChIKeyHIHMOMMBDCLHEI-KRWDZBQOSA-N
MW397.50 g/mol
LogP4.01
Rot. Bonds6

About N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (PubChem CID 55943557) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
PubChem CID55943557
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCOc1cccc2sc(NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)C(C)C)nc12
InChIInChI=1S/C21H23N3O3S/c1-12(2)17(22-19(25)14-10-8-13(3)9-11-14)20(26)24-21-23-18-15(27-4)6-5-7-16(18)28-21/h5-12,17H,1-4H3,(H,22,25)(H,23,24,26)/t17-/m0/s1
InChIKeyHIHMOMMBDCLHEI-KRWDZBQOSA-N
XLogP4.01
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethoxy-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55943486
4-methyl-N-[3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 76879382
3,5-dimethoxy-N-[(2S)-3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2093956
benzyl N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55943275
2-chloro-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55937138
4-N-(4-methoxy-1,3-benzothiazol-2-yl)benzene-1,4-dicarboxamide
CID 78797293
4-methyl-N-[3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 42909198
4-methyl-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2679236
N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 3584827
N-(4-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfinylbenzamide
CID 78797294
N-[(2S)-1-(3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 2709764
N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4801412

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (CID 55943557) is N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is COc1cccc2sc(NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)C(C)C)nc12.
What is the InChIKey of N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The InChIKey is HIHMOMMBDCLHEI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-12(2)17(22-19(25)14-10-8-13(3)9-11-14)20(26)24-21-23-18-15(27-4)6-5-7-16(18)28-21/h5-12,17H,1-4H3,(H,22,25)(H,23,24,26)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide has a molecular weight of 397.50 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 55943557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).